Theoretical study of phase stability, electronic and magnetic properties of Rh_{2}CrGe_{1-x}Al_{x} (x = 0, 0.25, 0.50, 0.75 and 1) Heusler alloys by FP-LAPW method

Abstract

First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of Rh_{2}CrGe_{1-x}Al_{x} (x = 0, 0.25, 0.50, 0.75 and 1). The results showed that for Rh_{2}CrAl and Rh_{2}CrGe, the Cu_{2}MnAl-type structure is energetically more stable than Hg_{2}CuTi-type structure at the equilibrium volume. The calculated densities of states for Rh_{2}CrAl and Rh_{2}CrGe show half-metallic and nearly half-metallic behavior, respectively. Rh_{2}CrGe_{1-x}Al_{x} (x = 0.25, 0.50, 0.75) these alloys show a half-metallic character, and these compounds are predicted to be good candidates for spintronic applications.

Keywords

• heusler alloys
• structural properties
• electrical properties
• magnetic properties